2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C28H32FN3O4S — CID 118421682

About 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 118421682) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 118421682
• Molecular Formula: C28H32FN3O4S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(N3C4CC[C@H]3CC(OCc3c(C5CCCCC5)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C28H32FN3O4S/c29-22-10-17(27(33)34)11-23-25(22)30-28(37-23)32-18-8-9-19(32)13-20(12-18)35-14-21-24(15-4-2-1-3-5-15)31-36-26(21)16-6-7-16/h10-11,15-16,18-20H,1-9,12-14H2,(H,33,34)/t18-,19?,20?/m0/s1
• InChIKey: QSMNEJHUNOTJCK-HDYDNRTBSA-N
• XLogP: 6.76
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 118421682) is 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3C4CC[C@H]3CC(OCc3c(C5CCCCC5)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is QSMNEJHUNOTJCK-HDYDNRTBSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c29-22-10-17(27(33)34)11-23-25(22)30-28(37-23)32-18-8-9-19(32)13-20(12-18)35-14-21-24(15-4-2-1-3-5-15)31-36-26(21)16-6-7-16/h10-11,15-16,18-20H,1-9,12-14H2,(H,33,34)/t18-,19?,20?/m0/s1.

What are the key properties of 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 118421682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).